We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....

In 1992, nitric oxide (NO) was recognized by Science magazine as a molecule of the year and ever since NO has become an increasingly popular target of investigation. Why has such a small molecule received so much attention? It is primarily because of the extraordinary biological effects and medically relevant processes mediated by NO. NO exerts part of its effect by binding to the heme of guany...

Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 mole...

The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...

The quenching pathways were investigated for three types of multiluminescent acene derivatives, which show environment-dependent fluorescence. Spin-flip time dependent density functional theory (SF-TDDFT) combined with the Global Reaction Route mapping (GRRM) strategy is employed to locate minimum-energy conical intersections (MECIs). The energies and geometries of the MECIs relative to the Fra...

OBJECTIVE The regulation of endothelial cell adhesion molecules (CAMs) by vascular endothelial growth factor (VEGF) was investigated in cell cultures and in a rabbit model of atherogenic neointima formation. METHODS AND RESULTS VEGF regulation of vascular CAM-1 (vascular cell adhesion molecule), intercellular CAM-1 (intercellular adhesion molecule), and E-selectin were investigated in human u...

The "small molecule universe" (SMU), the set of all synthetically feasible organic molecules of 500 Da molecular weight or less, is estimated to contain over 10(60) structures, making exhaustive searches for structures of interest impractical. Here, we describe the construction of a "representative universal library" spanning the SMU that samples the full extent of feasible small molecule chemi...